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Iodine in PDB 4rcf: Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 4- Fluoroxanthene Inhibitor 49

Enzymatic activity of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 4- Fluoroxanthene Inhibitor 49

All present enzymatic activity of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 4- Fluoroxanthene Inhibitor 49:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 4- Fluoroxanthene Inhibitor 49, PDB code: 4rcf was solved by D.A.Whittington, A.M.Long, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.78
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 102.262, 102.262, 170.306, 90.00, 90.00, 120.00
R / Rfree (%) 20.3 / 22.9

Other elements in 4rcf:

The structure of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 4- Fluoroxanthene Inhibitor 49 also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 4- Fluoroxanthene Inhibitor 49 (pdb code 4rcf). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 4- Fluoroxanthene Inhibitor 49, PDB code: 4rcf:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in 4rcf

Go back to Iodine Binding Sites List in 4rcf
Iodine binding site 1 out of 3 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 4- Fluoroxanthene Inhibitor 49


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 4- Fluoroxanthene Inhibitor 49 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I401

b:23.6
occ:1.00
 O A:HOH558 3.4 29.6 1.0
O A:HOH505 3.5 27.2 1.0
OG A:SER105 3.5 19.3 1.0
N A:GLU104 3.8 22.0 1.0
CA A:GLU104 3.8 22.6 1.0
N A:SER105 3.9 19.3 1.0
C A:THR103 3.9 21.9 1.0
CD2 A:HIS45 4.0 20.6 1.0
C A:GLU104 4.0 21.6 1.0
O A:THR103 4.1 23.5 1.0
CB A:SER105 4.2 18.1 1.0
CE2 A:PHE109 4.2 18.9 1.0
CB A:HIS45 4.3 20.9 1.0
CG2 A:ILE102 4.3 19.1 1.0
CG A:HIS45 4.5 19.5 1.0
O A:ILE102 4.5 19.8 1.0
O A:GLU104 4.6 19.6 1.0
CA A:THR103 4.6 22.3 1.0
CA A:SER105 4.7 19.2 1.0
CD2 A:PHE109 4.8 18.8 1.0
C A:ILE102 4.8 18.9 1.0
N A:THR103 4.8 19.2 1.0
CB A:ALA43 5.0 19.6 1.0

Iodine binding site 2 out of 3 in 4rcf

Go back to Iodine Binding Sites List in 4rcf
Iodine binding site 2 out of 3 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 4- Fluoroxanthene Inhibitor 49


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 4- Fluoroxanthene Inhibitor 49 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I402

b:35.8
occ:1.00
 N A:LYS107 3.6 20.3 1.0
O A:HOH621 3.7 29.0 1.0
O A:HOH537 3.7 20.4 1.0
NE2 A:HIS45 3.8 22.2 1.0
CA A:ASP106 4.2 23.0 1.0
CA A:LYS107 4.4 21.5 1.0
O A:SER105 4.4 22.2 1.0
CE1 A:HIS45 4.4 21.7 1.0
C A:ASP106 4.4 20.4 1.0
CE2 A:PHE47 4.4 34.6 1.0
OD1 A:ASP106 4.5 37.4 1.0
CZ A:PHE47 4.8 35.3 1.0
N A:ASP106 4.9 20.7 1.0
C A:SER105 4.9 21.6 1.0
CD2 A:HIS45 5.0 20.6 1.0

Iodine binding site 3 out of 3 in 4rcf

Go back to Iodine Binding Sites List in 4rcf
Iodine binding site 3 out of 3 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 4- Fluoroxanthene Inhibitor 49


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 4- Fluoroxanthene Inhibitor 49 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I403

b:41.2
occ:0.50
 O A:HOH548 2.8 27.4 1.0
O A:HOH649 3.6 41.4 1.0
O A:HOH692 4.1 40.7 1.0
CE2 A:TYR222 4.1 29.8 1.0
CD2 A:TYR222 4.5 29.5 1.0
CD A:LYS239 4.6 42.1 1.0
CE A:LYS239 4.6 40.4 1.0
CG A:LYS239 4.6 41.2 1.0
NZ A:LYS239 4.6 42.7 1.0
CB A:LYS238 4.7 32.5 1.0
CB A:LYS239 4.9 37.6 1.0
N A:LYS239 4.9 31.5 1.0

Reference:

O.Epstein, M.C.Bryan, A.C.Cheng, K.Derakhchan, T.A.Dineen, D.Hickman, Z.Hua, J.B.Human, C.Kreiman, I.E.Marx, M.M.Weiss, R.C.Wahl, P.H.Wen, D.A.Whittington, S.Wood, X.M.Zheng, R.T.Fremeau, R.D.White, V.F.Patel. Lead Optimization and Modulation of Herg Activity in A Series of Aminooxazoline Xanthene Beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1) Inhibitors. J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 25389560
DOI: 10.1021/JM501266W
Page generated: Sun Dec 13 19:36:44 2020

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